UCSF

ZINC01491100

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 30th, 2005 32 Yes

Popular Name: CN1CCN(CC1)C(=O)c2ccc(cc2)c3cc4c(c(c3)Cl)NC(=O)NC45CCCCC5 CN1CCN(CC1)C(=O)c2ccc(cc2)c3cc4c…

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Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.44 -1.96 -56.59 3 6 1 65 453.994 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PDE1A-1-E Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 7010 0.23 Binding ≤ 10μM
PDE1B-1-E Phosphodiesterase 1B (cluster #1 Of 1), Eukaryotic Eukaryotes 7010 0.23 Binding ≤ 10μM
PDE1C-1-E Phosphodiesterase 1C (cluster #1 Of 1), Eukaryotic Eukaryotes 7010 0.23 Binding ≤ 10μM
PDE4D-1-E Phosphodiesterase 4D (cluster #1 Of 2), Eukaryotic Eukaryotes 1700 0.25 Binding ≤ 10μM
PDE7A-1-E Phosphodiesterase 7A (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PDE7A_HUMAN Q13946 Phosphodiesterase 7A, Human 10 0.35 Binding ≤ 1μM
PDE1A_HUMAN P54750 Phosphodiesterase 1A, Human 7010 0.23 Binding ≤ 10μM
PDE1B_HUMAN Q01064 Phosphodiesterase 1B, Human 7010 0.23 Binding ≤ 10μM
PDE1C_HUMAN Q14123 Phosphodiesterase 1C, Human 7010 0.23 Binding ≤ 10μM
PDE4D_HUMAN Q08499 Phosphodiesterase 4D, Human 1700 0.25 Binding ≤ 10μM
PDE7A_HUMAN Q13946 Phosphodiesterase 7A, Human 10 0.35 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Cam-PDE 1 activation
cGMP effects
DARPP-32 events
G alpha (s) signalling events

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.